title: Hydrogen bond asymmetric local potentials in compressed ice.
abstract: A combination of the Lagrangian mechanics of oscillators vibration, molecular dynamics decomposition of volume evolution, and Raman spectroscopy of phonon relaxation has enabled us to resolve the asymmetric, local, and short-range potentials pertaining to the hydrogen bond (O:H-O) in compressed ice. Results show that both oxygen atoms in the O:H-O bond shift initially outwardly with respect to the coordination origin (H), lengthening the O-O distance by 0.0136 nm from 0.2597 to 0.2733 nm by Coulomb repulsion between electron pairs on adjacent oxygen atoms. Both oxygen atoms then move toward right along the O:H-O bond by different amounts upon being compressed, approaching identical length of 0.11 nm. The van der Waals potential VL(r) for the O:H noncovalent bond reaches a valley at -0.25 eV, and the lowest exchange VH(r) for the H-O polar-covalent bond is valued at -3.97 eV.
authors.affiliation: Key Laboratory of Low-dimensional Materials and Application Technology (Ministry of Education) and Faculty of Materials, Optoelectronics and Physics, Xiangtan University , Xiangtan 411105, China.
authors.forename: Yongli
authors.initials: Y
authors.lastname: Huang
authors.forename: Zengsheng
authors.initials: Z
authors.lastname: Ma
authors.forename: Xi
authors.initials: X
authors.lastname: Zhang
authors.forename: Guanghui
authors.initials: G
authors.lastname: Zhou
authors.forename: Yichun
authors.initials: Y
authors.lastname: Zhou
authors.forename: Chang Q
authors.initials: CQ
authors.lastname: Sun
mesh_terms: D006860:Hydrogen Bonding; D007053:Ice; D056004:Molecular Dynamics Simulation
chemical_list: D007053:Ice